MMsINC Database Search


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MMsINC code: MMs01432246

Type: Neutral
Formula: C₂₁H₂₆N₂O₂S

SMILES:

S(CCC(NC(=O)c1ccccc1C)C(=O)NCc1ccc(cc1)C)C

InChI:

InChI=1/C21H26N2O2S/c1-15-8-10-17(11-9-15)14-22-21(25)19(12-13-26-3)23-20(24)18-7-5-4-6-16(18)2/h4-11,19H,12-14H2,1-3H3,(H,22,25)(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0765 kcal/mol

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -5.61297	SlogP: 3.73774	Reactive groups: 0

Topological Properties
Globularity: 0.0651101	Sterimol/B1: 3.59458	Sterimol/B2: 4.26509	Sterimol/B3: 5.17011
Sterimol/B4: 6.62635	Sterimol/L: 19.5126

Surface and Volume Properties
Accessible surface: 684.895	Positive charged surface: 402.025	Negative charged surface: 282.87	Volume: 373.875
Hydrophobic surface: 588.119	Hydrophilic surface: 96.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.